Bioallethrin_S_CONF278_octanol

Title:	Bioallethrin_S_CONF278_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454197
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_S_CONF278_octanol
O	-0.105001	-0.428593	-1.501612
O	-0.081464	0.327154	0.601605
O	-3.644211	-2.228564	1.059799
C	2.500512	1.817190	-0.425683
C	2.878804	0.634088	0.396362
C	1.894174	0.455212	-0.743870
C	1.659105	2.905392	0.193186
C	3.474824	2.335153	-1.456232
C	4.224908	0.008638	0.316714
C	0.489808	0.131653	-0.445177
C	4.466532	-1.301673	0.407844
C	-1.470942	-0.834334	-1.407228
C	5.858829	-1.847738	0.320540
C	3.390358	-2.327983	0.587784
C	-1.760143	-1.987115	-0.451062
C	-2.421706	0.264428	-1.002113
C	-3.320345	-0.168864	-0.104581
C	-3.005649	-1.547656	0.284432
C	-2.331973	1.606335	-1.626430
C	-4.445974	0.582641	0.529439
C	-3.998342	1.185343	1.829300
C	-4.434927	0.814731	3.026383
H	2.410724	0.604323	1.377966
H	2.281818	-0.013293	-1.641490
H	2.309421	3.670312	0.623236
H	1.034146	3.395017	-0.556928
H	1.011834	2.546820	0.990504
H	4.181745	3.032757	-1.002140
H	4.050600	1.538639	-1.927941
H	2.946753	2.871874	-2.246783
H	5.069089	0.682074	0.194262
H	-1.704920	-1.127253	-2.433442
H	5.946800	-2.563601	-0.501369
H	6.600484	-1.064290	0.164407
H	6.127405	-2.390445	1.230758
H	2.408184	-1.897604	0.776498
H	3.311747	-2.965680	-0.297467
H	3.628068	-2.991719	1.422919
H	-0.954165	-2.164896	0.263175
H	-1.935758	-2.929698	-0.971046
H	-3.238338	2.189794	-1.472420
H	-2.145273	1.531953	-2.699245
H	-1.502882	2.177043	-1.199327
H	-4.793623	1.372185	-0.141690
H	-5.291896	-0.087423	0.699102
H	-3.243948	1.963942	1.753476
H	-4.061801	1.279286	3.930652
H	-5.177700	0.034496	3.149293

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.428051
O1	C10	1.335563
O2	C10	1.208439
O3	C18	1.213504
C4	C6	1.524425
C4	C5	1.489494
C4	C7	1.508359
C4	C8	1.509835
C5	C6	1.517110
C5	H23	1.087902
C5	C9	1.486448
C6	H24	1.084199
C6	C10	1.471785
C7	H27	1.087773
C7	H25	1.092225
C7	H26	1.092235
C8	H28	1.092057
C8	H29	1.090166
C8	H30	1.091741
C9	C11	1.335516
C9	H31	1.086808
C11	C13	1.498099
C11	C14	1.497946
C12	C16	1.508426
C12	C15	1.525383
C12	H32	1.092549
C13	H35	1.093234
C13	H34	1.090055
C13	H33	1.093496
C14	H38	1.092933
C14	H36	1.088809
C14	H37	1.093849
C15	H40	1.090728
C15	C18	1.511741
C15	H39	1.091486
C16	C19	1.482747
C16	C17	1.341960
C17	C18	1.466776
C17	C20	1.494584
C19	H43	1.093397
C19	H42	1.091477
C19	H41	1.088871
C20	C21	1.501087
C20	H44	1.093002
C20	H45	1.092408
C21	H46	1.086773
C21	C22	1.327014
C22	H47	1.082930
C22	H48	1.084244

Solvation input


CPCM Dielectric	-0.03130124Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.42548248	Eh
Nuclear Repulsion	1842.72441750	Eh
Electronic Energy	-2808.14989998	Eh
One Electron Energy	-4972.24371734	Eh
Two Electron Energy	2164.09381736	Eh
Potential Energy	-1926.42146419	Eh
Kinetic Energy	960.99598170	Eh
Virial Ratio	2.00460928
Dispersion correction	-0.024288746	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.86304	-16.29647	1.56656
y	7.78148	-6.68349	1.09799
z	-0.86831	-1.40354	-2.27185
μ [Debye]			7.54919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42548248	Eh
Final Single Point Energy	-965.44977123
CPCM Dielectric	-0.03130124	Eh
Nuclear Repulsion	1842.7244175	Eh
Dispersion correction	-0.024288746	Eh

Report data

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